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Patch 3.7.3 to OpenMX Ver. 3.7
Date: 2013/06/03 17:24
Name: T. Ozaki

Dear all,

A patch 3.7.3 to OpenMX Ver. 3.7 is released at
http://www.openmx-square.org/download.html
The purpose of the patch and how to apply it can be found below.
Thank you very much for your cooperation in advance.

Best regards,

Taisuke Ozaki


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Content of README.txt


***** How to apply the patch3.7.3: *****

cp ./patch3.7.3.tar.gz openmx3.7/source
cd openmx3.7/source
tar zxvf patch3.7.3.tar.gz
make install

***** patch3.7.3.tar.gz *****
contains

neb.c
Band_DFT_kpath.c
RestartFileDFT.c

***** purpose of patch3.7.3.tar.gz *****

Related to neb.c:
In case that the OpenMP parallelism is disabled by adding
-Dnoomp as compiler option for CC and FC in makefile,
the patch should be applied.

Related to Band_DFT_kpath.c:
It seems that gcc compilers cannot properly treat variables of struct as
private variable unless the variables of struct are explicitly defined
in "#pragma omp parallel for" as private variable in the OpenMP parallelism.
The problem may cause an erratic band dispersion in OpenMX Ver. 3.7, and
will be resovled by applying the patch.

Related to RestartFileDFT.c:
It seems that a deadlock sometimes happens in the MPI calculation when BullxMPI
is used as MPI library. The problem is resolved by applying the patch.

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